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1-(2-Methylphenoxy)-4-thiophen-2-ylphthalazine

E3L003149
Internal ID: BDB003149
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003149/BDB003149.sdf
Basic Properties
Compound ID
E3L003149
Internal ID
BDB003149
Molecular formula
C19H14N2OS
Molecular weight
318.401000
Exact mass
318.082684
XLogP
5.4590
TPSA
35.0100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
KKOGLPMOQUYTKV-UHFFFAOYSA-N
SMILES
Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12
Aliases
BDBM59450 (preferred) 1-(2-Methylphenoxy)-4-thiophen-2-ylphthalazine (source_name) BDBM59450 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59450 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59450 Open - 10.7270/Q2HD7T4S
PubChem CID6401106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Oc1nnc(-c2cccs2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003149/BDB003149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003149/BDB003149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003149/BDB003149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003149/BDB003149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003149/BDB003149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59450 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1